News

Lucas Araujo gives an oral presentation about our work on a machine-learing interactomic potential for chemical reactions in solution at the Brazilian Symposium on Theoretical Chemistry in Bento Gonzalves (Nov 10-13, 2025).

WE-Heraeus-Seminar on "Confinement Control on the Molecular Level: Principles, Mechanisms, Applications" at the beautiful Physikzentrum Bad Honnef September 13-17, 2026.

Press release about our JACS paper with the Happe group from the Biology Faculty at RUB about a new oxygen-stable [FeFe]-hydrogenase enzyme.

CECAM Flagship Workshop on Machine Learning Potentials: From Interfaces to Solution

Who we are and what we do

We investigate link between structure, dynamics, and function of biomolecules. To that end, we develop and apply computational methods to study biomolecular systems at the atomic level, mostly using molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.

The Molecular Simulation group at RUB.